N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C37H40FN7O3 — CID 135198028

About N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 135198028) has the molecular formula C37H40FN7O3 and a molecular weight of 649.77 g/mol. Its IUPAC name is N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 135198028
• Molecular Formula: C37H40FN7O3
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.32
• IUPAC Name: N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: CN1CCCC(n2cc(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C37H40FN7O3/c1-43-15-2-3-29(12-16-43)45-22-30(33-35(39)40-23-41-36(33)45)25-6-10-28(11-7-25)42-37(47)32-21-44(19-24-13-17-48-18-14-24)20-31(34(32)46)26-4-8-27(38)9-5-26/h4-11,20-24,29H,2-3,12-19H2,1H3,(H,42,47)(H2,39,40,41)
• InChIKey: NMXOONAXKZACKV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 135198028) is N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is CN1CCCC(n2cc(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The InChIKey is NMXOONAXKZACKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN7O3/c1-43-15-2-3-29(12-16-43)45-22-30(33-35(39)40-23-41-36(33)45)25-6-10-28(11-7-25)42-37(47)32-21-44(19-24-13-17-48-18-14-24)20-31(34(32)46)26-4-8-27(38)9-5-26/h4-11,20-24,29H,2-3,12-19H2,1H3,(H,42,47)(H2,39,40,41).

What are the key properties of N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 649.77 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 135198028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).